Computational results of jamesonite with different k-points (computational function: GGA-PW91; cutoff energy: 350 eV).

k-point	System energy (104 eV)	Lattice parameters(Å)			β
		a	b	c
1 × 1 × 1	−4.91	16.01	19.47	3.97	92.10
1 × 1 × 4	−4.94	15.82	19.28	4.05	91.79
2 × 2 × 1	−4.89	15.43	18.71	3.99	91.42
2 × 2 × 4	−4.88	15.13	19.54	4.13	92.05
3 × 3 × 1	−4.88	16.27	18.61	3.89	92.11
Experiment24		15.75	19.13	4.03	91.68